LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Reading data file ... triclinic box = (0 0 0) to (251.32128 375.16225 75.235092) with tilt (0 -0.4029184 0) 2 by 2 by 1 MPI processor grid reading atoms ... 517104 atoms reading velocities ... 517104 velocities read_data CPU = 1.872 seconds Changing box ... triclinic box = (0 0 0) to (251.32128 375.16225 75.235092) with tilt (0 -0.4029184 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_306597220004_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 57 85 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 137.9 | 138.5 | 139.1 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 517104 0 110.53786 -2972952.5 0 -2972952.5 7093635.3 462.51199 228.01163 -358.91004 140.65088 4.1643094 1.7038256 1 517104 0 114.74181 -2972961 0 -2972961 7093635.3 457.25484 223.40153 -336.43095 140.71863 4.2166617 1.6310356 2 517104 0 116.13544 -2972966.6 0 -2972966.6 7093635.3 455.5707 219.4669 -326.63128 146.69098 2.332993 3.1450135 3 517104 0 118.28684 -2972970.4 0 -2972970.4 7093635.3 450.24705 212.90572 -308.29225 149.6069 0.70063414 4.1774836 4 517104 0 114.79152 -2972973.5 0 -2972973.5 7093635.3 444.96891 202.34118 -302.93553 158.82615 -3.1003325 7.1686476 5 517104 0 113.5438 -2972974.4 0 -2972974.4 7093635.3 441.32904 196.2908 -296.98844 163.40212 -5.7316631 9.1057823 6 517104 0 112.6898 -2972976.1 0 -2972976.1 7093635.3 438.72323 193.75917 -294.41299 163.89757 -6.7365847 9.941026 7 517104 0 110.29878 -2972977.1 0 -2972977.1 7093635.3 437.70705 192.12907 -298.93978 165.27149 -7.0700173 10.419621 8 517104 0 107.89613 -2972977.8 0 -2972977.8 7093635.3 435.71805 189.39542 -301.42507 167.01554 -7.4082463 10.715808 9 517104 0 106.47955 -2972978.4 0 -2972978.4 7093635.3 432.88236 185.70021 -299.14391 169.32732 -7.9375688 11.057752 10 517104 0 104.62456 -2972979 0 -2972979 7093635.3 430.24516 181.35236 -297.72385 172.76159 -8.1754599 10.914451 11 517104 0 104.04173 -2972979.6 0 -2972979.6 7093635.3 428.95185 179.70234 -296.52901 173.86247 -8.0698425 10.8001 12 517104 0 103.22732 -2972980 0 -2972980 7093635.3 428.00249 178.48148 -296.80201 174.93414 -8.1985659 10.943402 13 517104 0 101.42689 -2972980.6 0 -2972980.6 7093635.3 425.97655 175.59796 -297.29384 177.44596 -7.9102371 11.088864 14 517104 0 95.592275 -2972982.2 0 -2972982.2 7093635.3 418.30058 165.5349 -297.05865 185.61521 -6.7706403 11.632417 15 517104 0 85.567764 -2972985.3 0 -2972985.3 7093635.3 405.63434 142.95227 -291.88332 204.07508 -2.9175853 12.090569 16 517104 0 77.485286 -2972987.3 0 -2972987.3 7093635.3 398.60684 118.16465 -284.31563 225.56451 1.8271462 13.596867 17 517104 0 75.999704 -2972987.6 0 -2972987.6 7093635.3 397.39414 111.75526 -281.15028 230.79801 2.8181417 14.260495 18 517104 0 74.917915 -2972988.8 0 -2972988.8 7093635.3 395.10741 109.76797 -280.12164 230.65101 2.92088 14.325384 19 517104 0 72.330006 -2972990 0 -2972990 7093635.3 392.59003 106.64053 -282.24055 232.49109 4.2268641 14.071644 20 517104 0 72.105198 -2972990.3 0 -2972990.3 7093635.3 391.70658 105.61048 -281.00147 232.59418 4.5931346 13.863051 21 517104 0 72.107832 -2972990.8 0 -2972990.8 7093635.3 391.62295 104.65694 -279.9564 233.59244 4.9262929 13.924442 22 517104 0 71.851199 -2972991.2 0 -2972991.2 7093635.3 391.41948 102.33086 -278.19674 235.75753 5.5604623 13.586706 23 517104 0 70.309663 -2972991.8 0 -2972991.8 7093635.3 390.97038 98.112258 -278.15364 240.34069 6.1954543 12.966222 24 517104 0 68.884668 -2972992.2 0 -2972992.2 7093635.3 389.72262 93.113906 -276.18252 245.02629 6.6126425 12.458007 25 517104 0 68.384178 -2972992.7 0 -2972992.7 7093635.3 388.72871 90.547254 -274.12343 245.87566 7.0316867 12.554407 26 517104 0 67.94138 -2972992.8 0 -2972992.8 7093635.3 389.03115 89.090219 -274.29723 246.8601 7.4423364 12.739306 27 517104 0 67.431859 -2972993 0 -2972993 7093635.3 389.36917 85.818769 -272.89236 248.828 8.0545202 13.011561 28 517104 0 67.21866 -2972993.2 0 -2972993.2 7093635.3 389.06867 84.335587 -271.74828 249.55425 8.1822522 13.023039 29 517104 0 66.820689 -2972993.3 0 -2972993.3 7093635.3 389.15775 83.324777 -272.02046 250.66908 8.3058939 12.929377 30 517104 0 66.617171 -2972993.4 0 -2972993.4 7093635.3 389.12717 82.425566 -271.70122 251.52665 8.3166006 12.808183 31 517104 0 66.186698 -2972993.6 0 -2972993.6 7093635.3 388.82545 80.208113 -270.47347 253.54887 8.2300131 12.534604 32 517104 0 65.504664 -2972993.8 0 -2972993.8 7093635.3 388.43579 77.320845 -269.24264 256.30081 8.140122 12.245715 33 517104 0 64.50806 -2972994 0 -2972994 7093635.3 387.83728 73.706946 -268.02005 259.04623 8.5508044 12.290371 34 517104 0 63.656713 -2972994.2 0 -2972994.2 7093635.3 387.54356 70.476793 -267.05021 261.79317 8.9690473 12.307288 35 517104 0 63.103774 -2972994.4 0 -2972994.4 7093635.3 387.32132 67.936852 -265.94686 263.94525 9.1890605 12.31903 36 517104 0 62.86356 -2972994.5 0 -2972994.5 7093635.3 387.18884 66.608285 -265.20644 265.07421 9.2210771 12.357716 37 517104 0 62.701222 -2972994.6 0 -2972994.6 7093635.3 387.2376 66.032385 -265.16632 265.76992 9.2642303 12.335338 38 517104 0 62.568186 -2972994.7 0 -2972994.7 7093635.3 387.17855 65.403576 -264.87757 266.37833 9.243472 12.282239 39 517104 0 62.068854 -2972994.8 0 -2972994.8 7093635.3 386.79302 63.142911 -263.72937 268.47809 9.1826729 12.074687 40 517104 0 61.212947 -2972994.9 0 -2972994.9 7093635.3 386.15969 59.512858 -262.03371 271.9446 9.1315896 11.759795 41 517104 0 60.511616 -2972995.1 0 -2972995.1 7093635.3 385.76749 57.074015 -261.30665 273.94247 9.3910817 11.676036 42 517104 0 59.72667 -2972995.3 0 -2972995.3 7093635.3 385.48448 54.355224 -260.6597 276.42516 9.7783271 11.576922 43 517104 0 59.078917 -2972995.5 0 -2972995.5 7093635.3 385.25263 52.107596 -260.12348 278.57616 10.020663 11.348749 44 517104 0 58.950476 -2972995.6 0 -2972995.6 7093635.3 385.10021 51.565919 -259.8147 279.01422 10.079242 11.23755 45 517104 0 58.914112 -2972995.6 0 -2972995.6 7093635.3 384.96779 51.363891 -259.58934 279.14836 10.105165 11.124825 46 517104 0 58.848423 -2972995.6 0 -2972995.6 7093635.3 384.86399 51.102385 -259.42111 279.37247 10.14067 10.955932 47 517104 0 58.750864 -2972995.7 0 -2972995.7 7093635.3 384.75412 50.750963 -259.25249 279.70755 10.218278 10.721035 48 517104 0 58.376605 -2972995.7 0 -2972995.7 7093635.3 384.52749 49.429354 -258.82703 280.86836 10.648914 9.971892 49 517104 0 57.705887 -2972995.8 0 -2972995.8 7093635.3 384.1367 47.243605 -258.26265 282.82988 11.287105 8.8103303 50 517104 0 57.492411 -2972995.9 0 -2972995.9 7093635.3 383.95269 46.578663 -258.05412 283.38538 11.447913 8.495362 51 517104 0 57.376385 -2972995.9 0 -2972995.9 7093635.3 383.79057 46.089043 -257.75046 283.7369 11.60701 8.2521656 52 517104 0 57.336532 -2972996 0 -2972996 7093635.3 383.74512 45.922441 -257.65797 283.8307 11.676687 8.1711023 53 517104 0 57.243441 -2972996 0 -2972996 7093635.3 383.72172 45.674298 -257.6657 284.01474 11.783471 8.0541242 54 517104 0 57.132567 -2972996.1 0 -2972996.1 7093635.3 383.68057 45.362896 -257.64576 284.30402 11.968838 7.8643674 55 517104 0 57.027028 -2972996.2 0 -2972996.2 7093635.3 383.53297 45.05282 -257.5047 284.5535 12.113025 7.6844574 56 517104 0 56.953624 -2972996.2 0 -2972996.2 7093635.3 383.42031 44.856362 -257.4158 284.74849 12.186959 7.5676287 57 517104 0 56.852142 -2972996.2 0 -2972996.2 7093635.3 383.26685 44.577529 -257.28796 285.03762 12.331093 7.3704696 58 517104 0 56.720195 -2972996.3 0 -2972996.3 7093635.3 383.10716 44.252985 -257.19956 285.33023 12.511447 7.1566281 59 517104 0 56.477356 -2972996.3 0 -2972996.3 7093635.3 382.89196 43.662398 -257.12229 285.91228 12.794857 6.8284455 60 517104 0 56.296221 -2972996.3 0 -2972996.3 7093635.3 382.72594 43.189049 -257.02633 286.37983 13.042522 6.550868 61 517104 0 56.221038 -2972996.4 0 -2972996.4 7093635.3 382.62401 42.987329 -256.94822 286.52636 13.152421 6.4411896 62 517104 0 56.207434 -2972996.4 0 -2972996.4 7093635.3 382.59073 42.916597 -256.88502 286.57105 13.177732 6.4262426 63 517104 0 56.202284 -2972996.4 0 -2972996.4 7093635.3 382.58207 42.881142 -256.85637 286.59434 13.204282 6.4081916 64 517104 0 56.096713 -2972996.4 0 -2972996.4 7093635.3 382.49395 42.405248 -256.60906 286.91764 13.564685 6.1732697 65 517104 0 55.78763 -2972996.5 0 -2972996.5 7093635.3 382.28015 41.281888 -256.19915 287.95103 14.397905 5.6450207 66 517104 0 55.205598 -2972996.6 0 -2972996.6 7093635.3 381.8568 39.186372 -255.42637 290.01693 16.014573 4.5413218 67 517104 0 54.750897 -2972996.7 0 -2972996.7 7093635.3 381.39836 37.859223 -255.0049 291.22644 16.964106 3.8088176 68 517104 0 54.479272 -2972996.8 0 -2972996.8 7093635.3 380.9935 37.340524 -254.89621 291.65597 17.198412 3.5177712 69 517104 0 53.91201 -2972997 0 -2972997 7093635.3 380.04552 36.441598 -254.75108 292.66003 17.554232 3.000218 70 517104 0 53.546955 -2972997.1 0 -2972997.1 7093635.3 379.34032 35.924513 -254.62397 293.45268 17.874941 2.5838787 71 517104 0 53.518699 -2972997.1 0 -2972997.1 7093635.3 379.33634 35.876637 -254.65687 293.41808 17.897226 2.5744341 72 517104 0 53.503693 -2972997.1 0 -2972997.1 7093635.3 379.41272 35.768405 -254.67005 293.36495 17.935579 2.6067172 73 517104 0 53.501387 -2972997.1 0 -2972997.1 7093635.3 379.48974 35.710459 -254.69603 293.30974 17.989571 2.5872997 74 517104 0 53.511854 -2972997.1 0 -2972997.1 7093635.3 379.59339 35.577959 -254.63579 293.25419 18.128388 2.5269094 75 517104 0 53.500424 -2972997.2 0 -2972997.2 7093635.3 379.61388 35.526755 -254.63936 293.26592 18.186036 2.4862148 76 517104 0 53.441565 -2972997.2 0 -2972997.2 7093635.3 379.50266 35.484014 -254.66198 293.34788 18.264808 2.3700564 77 517104 0 53.411738 -2972997.2 0 -2972997.2 7093635.3 379.3765 35.422642 -254.56393 293.42505 18.387443 2.2815724 78 517104 0 53.328302 -2972997.2 0 -2972997.2 7093635.3 379.16512 35.324242 -254.50445 293.60948 18.574278 2.1173249 79 517104 0 53.286332 -2972997.2 0 -2972997.2 7093635.3 379.14923 35.293262 -254.58349 293.65479 18.575859 2.0899206 80 517104 0 53.226798 -2972997.2 0 -2972997.2 7093635.3 379.12801 35.149477 -254.59709 293.7187 18.637664 2.0890079 81 517104 0 53.191882 -2972997.2 0 -2972997.2 7093635.3 379.10923 35.015902 -254.54948 293.77119 18.74919 2.083054 82 517104 0 53.118369 -2972997.3 0 -2972997.3 7093635.3 379.07452 34.811596 -254.53101 293.87994 18.951289 1.9655421 83 517104 0 52.987602 -2972997.3 0 -2972997.3 7093635.3 378.90546 34.394473 -254.33713 294.11902 19.405712 1.7074055 84 517104 0 52.65009 -2972997.4 0 -2972997.4 7093635.3 378.60106 33.671171 -254.32196 294.68074 20.27132 1.0055477 85 517104 0 51.750563 -2972997.6 0 -2972997.6 7093635.3 377.43912 31.479064 -253.66649 296.47104 23.283949 -1.1243481 86 517104 0 49.96456 -2972997.9 0 -2972997.9 7093635.3 374.9259 27.108846 -252.14107 299.95236 29.145013 -4.7734419 87 517104 0 46.874927 -2972998.5 0 -2972998.5 7093635.3 371.53623 20.798114 -251.70957 305.13747 36.65493 -10.063106 88 517104 0 43.735989 -2972999.1 0 -2972999.1 7093635.3 367.67933 13.90694 -250.3783 310.31817 44.232881 -14.90449 89 517104 0 41.91788 -2972999.4 0 -2972999.4 7093635.3 365.46958 10.22322 -249.93916 313.243 48.300844 -17.414167 90 517104 0 41.490381 -2972999.6 0 -2972999.6 7093635.3 365.15432 9.872631 -250.5558 313.47075 48.413357 -17.634494 91 517104 0 41.471038 -2972999.6 0 -2972999.6 7093635.3 364.94446 9.7819826 -250.31333 313.43206 48.53093 -17.580498 92 517104 0 41.473219 -2972999.7 0 -2972999.7 7093635.3 364.88142 9.7808485 -250.24262 313.36806 48.532759 -17.539749 93 517104 0 41.446019 -2972999.7 0 -2972999.7 7093635.3 364.86648 9.84118 -250.3696 313.31232 48.472399 -17.523803 94 517104 0 41.501292 -2972999.7 0 -2972999.7 7093635.3 364.78462 9.9239023 -250.20465 313.132 48.49406 -17.403498 95 517104 0 41.444892 -2972999.7 0 -2972999.7 7093635.3 364.7976 10.124203 -250.58713 312.96542 48.361583 -17.359278 96 517104 0 41.504863 -2972999.7 0 -2972999.7 7093635.3 364.81992 10.332803 -250.63814 312.65312 48.320794 -17.25338 97 517104 0 41.675804 -2972999.8 0 -2972999.8 7093635.3 365.02461 10.807793 -250.805 311.89533 48.249053 -17.009769 98 517104 0 41.824909 -2972999.8 0 -2972999.8 7093635.3 365.37553 11.271542 -251.17234 311.12934 48.11404 -16.818288 99 517104 0 42.048022 -2972999.8 0 -2972999.8 7093635.3 365.77364 11.430826 -251.0604 310.43758 48.048027 -16.610707 100 517104 0 42.207253 -2972999.9 0 -2972999.9 7093635.3 366.40045 11.621344 -251.40003 309.69392 47.787286 -16.444073 101 517104 0 42.245401 -2972999.9 0 -2972999.9 7093635.3 366.55909 11.575562 -251.39845 309.53234 47.678743 -16.419843 102 517104 0 42.237959 -2972999.9 0 -2972999.9 7093635.3 366.58546 11.458555 -251.33013 309.50782 47.609842 -16.385297 103 517104 0 42.163289 -2972999.9 0 -2972999.9 7093635.3 366.68381 11.220737 -251.41468 309.58174 47.393896 -16.407745 104 517104 0 42.111755 -2973000 0 -2973000 7093635.3 366.81129 10.810501 -251.28653 309.66357 47.088764 -16.36098 105 517104 0 42.130812 -2973000 0 -2973000 7093635.3 366.81408 10.782882 -251.20453 309.64533 47.074175 -16.336472 106 517104 0 42.145463 -2973000 0 -2973000 7093635.3 366.86173 10.873533 -251.29887 309.62855 47.027417 -16.381076 107 517104 0 42.177056 -2973000 0 -2973000 7093635.3 366.86006 10.929271 -251.25816 309.58503 47.023025 -16.376726 108 517104 0 42.181935 -2973000 0 -2973000 7093635.3 366.83687 10.92167 -251.21274 309.56295 47.033573 -16.359171 109 517104 0 42.163993 -2973000 0 -2973000 7093635.3 366.83424 10.948282 -251.29054 309.53705 46.993637 -16.379888 110 517104 0 42.175851 -2973000 0 -2973000 7093635.3 366.80459 10.987209 -251.26424 309.45316 46.959454 -16.370876 111 517104 0 42.224312 -2973000 0 -2973000 7093635.3 366.81499 11.054043 -251.19609 309.35618 46.909008 -16.34976 112 517104 0 42.238699 -2973000 0 -2973000 7093635.3 366.93806 11.246949 -251.46891 309.23356 46.686124 -16.419468 113 517104 0 42.412311 -2973000.1 0 -2973000.1 7093635.3 367.08216 11.700615 -251.54584 308.63461 46.252681 -16.386156 114 517104 0 42.685002 -2973000.1 0 -2973000.1 7093635.3 367.16961 12.245704 -251.36031 307.64489 45.730548 -16.311375 115 517104 0 42.716753 -2973000.2 0 -2973000.2 7093635.3 367.39228 12.686283 -251.9283 307.04278 45.156919 -16.505809 116 517104 0 42.828051 -2973000.2 0 -2973000.2 7093635.3 367.51791 12.964265 -251.99802 306.38329 44.780131 -16.480537 117 517104 0 42.853541 -2973000.3 0 -2973000.3 7093635.3 367.49988 12.928753 -251.86801 306.29143 44.799729 -16.375915 118 517104 0 42.813008 -2973000.3 0 -2973000.3 7093635.3 367.56319 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-17.846165 389 517104 0 37.391429 -2973001.2 0 -2973001.2 7093635.3 363.21092 0.97821997 -252.01485 310.67335 51.930469 -17.848206 390 517104 0 37.390137 -2973001.2 0 -2973001.2 7093635.3 363.20877 0.97753488 -252.01589 310.67485 51.942524 -17.846799 391 517104 0 37.39039 -2973001.2 0 -2973001.2 7093635.3 363.20756 0.97570449 -252.0121 310.67566 51.947743 -17.846277 392 517104 0 37.386122 -2973001.2 0 -2973001.2 7093635.3 363.20428 0.97193776 -252.01785 310.67856 51.955715 -17.84159 393 517104 0 37.381626 -2973001.2 0 -2973001.2 7093635.3 363.19992 0.96756906 -252.02261 310.68007 51.961707 -17.835504 394 517104 0 37.3795 -2973001.2 0 -2973001.2 7093635.3 363.19551 0.96123755 -252.01825 310.6812 51.964111 -17.833451 395 517104 0 37.375008 -2973001.2 0 -2973001.2 7093635.3 363.1916 0.9563156 -252.02289 310.68251 51.962484 -17.831512 396 517104 0 37.372894 -2973001.2 0 -2973001.2 7093635.3 363.18941 0.95279816 -252.02353 310.68236 51.960984 -17.829566 397 517104 0 37.369919 -2973001.2 0 -2973001.2 7093635.3 363.18676 0.94783232 -252.02484 310.68258 51.95539 -17.830142 398 517104 0 37.363605 -2973001.2 0 -2973001.2 7093635.3 363.18109 0.93808867 -252.02836 310.68218 51.943446 -17.828601 399 517104 0 37.354 -2973001.2 0 -2973001.2 7093635.3 363.17227 0.9225321 -252.0328 310.68158 51.926703 -17.822025 400 517104 0 37.346376 -2973001.2 0 -2973001.2 7093635.3 363.16688 0.90837425 -252.03612 310.68551 51.914667 -17.820422 401 517104 0 37.33992 -2973001.2 0 -2973001.2 7093635.3 363.1635 0.89827359 -252.04201 310.68981 51.910029 -17.817718 402 517104 0 37.339347 -2973001.2 0 -2973001.2 7093635.3 363.16197 0.89356015 -252.03749 310.69095 51.915217 -17.814405 403 517104 0 37.337364 -2973001.2 0 -2973001.2 7093635.3 363.16078 0.88787584 -252.03656 310.69558 51.922979 -17.815359 404 517104 0 37.335886 -2973001.2 0 -2973001.2 7093635.3 363.16039 0.88574393 -252.03848 310.69911 51.92753 -17.817728 405 517104 0 37.336502 -2973001.2 0 -2973001.2 7093635.3 363.15983 0.88289224 -252.03322 310.70129 51.934705 -17.817865 406 517104 0 37.334502 -2973001.2 0 -2973001.2 7093635.3 363.15959 0.87654373 -252.03263 310.71084 51.952471 -17.823731 407 517104 0 37.333884 -2973001.2 0 -2973001.2 7093635.3 363.15934 0.87456108 -252.03225 310.71344 51.958446 -17.825541 408 517104 0 37.334396 -2973001.2 0 -2973001.2 7093635.3 363.15883 0.87082987 -252.02647 310.7165 51.968609 -17.828086 409 517104 0 37.333767 -2973001.2 0 -2973001.2 7093635.3 363.15839 0.86731111 -252.0244 310.72014 51.976326 -17.830916 410 517104 0 37.332317 -2973001.2 0 -2973001.2 7093635.3 363.15811 0.86556776 -252.02673 310.72242 51.977544 -17.832277 411 517104 0 37.331742 -2973001.2 0 -2973001.2 7093635.3 363.15768 0.86406882 -252.02652 310.72316 51.976973 -17.832165 412 517104 0 37.330519 -2973001.2 0 -2973001.2 7093635.3 363.15731 0.86280223 -252.02856 310.72404 51.974941 -17.832541 413 517104 0 37.324791 -2973001.2 0 -2973001.2 7093635.3 363.15336 0.85371244 -252.03271 310.72639 51.963568 -17.833104 414 517104 0 37.321673 -2973001.2 0 -2973001.2 7093635.3 363.14999 0.84585397 -252.03082 310.727 51.956763 -17.831729 415 517104 0 37.315814 -2973001.2 0 -2973001.2 7093635.3 363.14643 0.83752033 -252.03651 310.72916 51.949091 -17.831499 416 517104 0 37.3107 -2973001.2 0 -2973001.2 7093635.3 363.14082 0.82374478 -252.03247 310.73168 51.943645 -17.828562 417 517104 0 37.307325 -2973001.2 0 -2973001.2 7093635.3 363.13699 0.81263961 -252.02765 310.7351 51.943985 -17.825947 418 517104 0 37.300804 -2973001.2 0 -2973001.2 7093635.3 363.13537 0.80592281 -252.03888 310.74163 51.944328 -17.828317 419 517104 0 37.295913 -2973001.2 0 -2973001.2 7093635.3 363.13177 0.79200305 -252.03603 310.75177 51.957673 -17.830265 420 517104 0 37.2915 -2973001.2 0 -2973001.2 7093635.3 363.12902 0.78336428 -252.03789 310.75812 51.968779 -17.832243 421 517104 0 37.290144 -2973001.2 0 -2973001.2 7093635.3 363.12643 0.77885274 -252.03485 310.76056 51.975246 -17.833816 422 517104 0 37.289995 -2973001.2 0 -2973001.2 7093635.3 363.12449 0.77545719 -252.02997 310.76159 51.981185 -17.832621 423 517104 0 37.286952 -2973001.2 0 -2973001.2 7093635.3 363.12366 0.77218949 -252.03499 310.7652 51.985899 -17.833234 424 517104 0 37.285838 -2973001.2 0 -2973001.2 7093635.3 363.12269 0.76916536 -252.03434 310.76766 51.990993 -17.832902 425 517104 0 37.287263 -2973001.2 0 -2973001.2 7093635.3 363.12168 0.76717073 -252.02706 310.76791 51.99533 -17.831903 426 517104 0 37.286037 -2973001.2 0 -2973001.2 7093635.3 363.12101 0.76527217 -252.02818 310.76961 51.998139 -17.833723 427 517104 0 37.284126 -2973001.2 0 -2973001.2 7093635.3 363.12083 0.76448601 -252.03294 310.77091 51.997386 -17.834946 428 517104 0 37.283619 -2973001.2 0 -2973001.2 7093635.3 363.11974 0.76248715 -252.03137 310.77163 51.997923 -17.834067 429 517104 0 37.282458 -2973001.2 0 -2973001.2 7093635.3 363.11902 0.76140103 -252.03305 310.77206 51.996843 -17.834036 430 517104 0 37.278342 -2973001.2 0 -2973001.2 7093635.3 363.1144 0.75424688 -252.03362 310.77265 51.992433 -17.832401 431 517104 0 37.272334 -2973001.2 0 -2973001.2 7093635.3 363.10627 0.73822804 -252.0275 310.77542 51.989452 -17.826606 432 517104 0 37.247572 -2973001.2 0 -2973001.2 7093635.3 363.091 0.70213904 -252.05043 310.78849 51.975054 -17.822227 433 517104 0 37.203041 -2973001.2 0 -2973001.2 7093635.3 363.05557 0.61896778 -252.06542 310.81643 51.958297 -17.809421 434 517104 0 37.179503 -2973001.2 0 -2973001.2 7093635.3 363.03221 0.56912311 -252.06282 310.83333 51.960827 -17.798764 435 517104 0 37.150202 -2973001.2 0 -2973001.2 7093635.3 363.00865 0.51767982 -252.07572 310.85577 51.968938 -17.795327 436 517104 0 37.141103 -2973001.2 0 -2973001.2 7093635.3 363.00068 0.49831926 -252.07569 310.86649 51.983719 -17.797955 437 517104 0 37.137261 -2973001.2 0 -2973001.2 7093635.3 362.99512 0.48544084 -252.06878 310.87484 52.005364 -17.797796 438 517104 0 37.130049 -2973001.2 0 -2973001.2 7093635.3 362.98799 0.46288825 -252.06073 310.89631 52.057067 -17.806993 439 517104 0 37.125307 -2973001.2 0 -2973001.2 7093635.3 362.98497 0.44782625 -252.05687 310.91332 52.092324 -17.81565 440 517104 0 37.121189 -2973001.2 0 -2973001.2 7093635.3 362.98304 0.43599903 -252.05547 310.92684 52.117573 -17.818532 441 517104 0 37.118428 -2973001.2 0 -2973001.2 7093635.3 362.9822 0.4279838 -252.0549 310.935 52.130123 -17.821885 442 517104 0 37.117142 -2973001.2 0 -2973001.2 7093635.3 362.98156 0.42338132 -252.05352 310.93783 52.132707 -17.823606 443 517104 0 37.115839 -2973001.2 0 -2973001.2 7093635.3 362.9801 0.41924614 -252.05183 310.93911 52.130878 -17.822974 444 517104 0 37.11123 -2973001.2 0 -2973001.2 7093635.3 362.97657 0.40781019 -252.05069 310.94305 52.120364 -17.823991 445 517104 0 37.107088 -2973001.2 0 -2973001.2 7093635.3 362.9746 0.39877954 -252.05211 310.9462 52.10985 -17.825179 446 517104 0 37.105703 -2973001.2 0 -2973001.2 7093635.3 362.9739 0.39489383 -252.05169 310.94741 52.105788 -17.825345 447 517104 0 37.102887 -2973001.2 0 -2973001.2 7093635.3 362.97404 0.39021314 -252.05559 310.95003 52.100257 -17.828504 448 517104 0 37.100044 -2973001.2 0 -2973001.2 7093635.3 362.97343 0.38461736 -252.05792 310.95235 52.095528 -17.830322 449 517104 0 37.099152 -2973001.2 0 -2973001.2 7093635.3 362.97151 0.38052517 -252.05458 310.95333 52.095021 -17.830358 450 517104 0 37.097935 -2973001.2 0 -2973001.2 7093635.3 362.97015 0.37836973 -252.05472 310.95433 52.095531 -17.830866 451 517104 0 37.097138 -2973001.2 0 -2973001.2 7093635.3 362.96835 0.375988 -252.05293 310.95515 52.097495 -17.829999 452 517104 0 37.097071 -2973001.2 0 -2973001.2 7093635.3 362.96779 0.37500262 -252.05158 310.95607 52.100865 -17.829287 453 517104 0 37.094667 -2973001.2 0 -2973001.2 7093635.3 362.96751 0.37234628 -252.05585 310.96007 52.110413 -17.828878 454 517104 0 37.091481 -2973001.2 0 -2973001.2 7093635.3 362.96527 0.36525986 -252.05609 310.96572 52.123636 -17.826759 455 517104 0 37.087596 -2973001.2 0 -2973001.2 7093635.3 362.96122 0.35508618 -252.05352 310.97305 52.139768 -17.824774 456 517104 0 37.086547 -2973001.2 0 -2973001.2 7093635.3 362.95962 0.35336195 -252.05334 310.97327 52.138929 -17.825135 457 517104 0 37.08513 -2973001.2 0 -2973001.2 7093635.3 362.95725 0.35048015 -252.05234 310.97312 52.136695 -17.824779 458 517104 0 37.084087 -2973001.2 0 -2973001.2 7093635.3 362.9568 0.3488495 -252.05339 310.97326 52.134178 -17.82551 459 517104 0 37.083677 -2973001.2 0 -2973001.2 7093635.3 362.95682 0.34778423 -252.05357 310.97313 52.131155 -17.826261 460 517104 0 37.082723 -2973001.2 0 -2973001.2 7093635.3 362.95629 0.34633139 -252.05445 310.97313 52.126371 -17.826578 461 517104 0 37.081048 -2973001.2 0 -2973001.2 7093635.3 362.95555 0.34405012 -252.05646 310.97323 52.119942 -17.827477 462 517104 0 37.080122 -2973001.2 0 -2973001.2 7093635.3 362.95473 0.34206669 -252.05643 310.97325 52.117445 -17.827551 463 517104 0 37.078809 -2973001.2 0 -2973001.2 7093635.3 362.95285 0.33921695 -252.05564 310.97363 52.115694 -17.826566 464 517104 0 37.075265 -2973001.2 0 -2973001.2 7093635.3 362.94886 0.33275057 -252.05582 310.9751 52.11134 -17.825744 465 517104 0 37.069321 -2973001.2 0 -2973001.2 7093635.3 362.94276 0.32033353 -252.05513 310.97888 52.106847 -17.823827 466 517104 0 37.059527 -2973001.2 0 -2973001.2 7093635.3 362.93703 0.30240838 -252.06085 310.98736 52.104155 -17.822441 467 517104 0 37.053511 -2973001.2 0 -2973001.2 7093635.3 362.93402 0.29099204 -252.06448 310.99355 52.105133 -17.822714 468 517104 0 37.046715 -2973001.2 0 -2973001.2 7093635.3 362.92816 0.27528604 -252.06331 311.00163 52.113313 -17.822714 469 517104 0 37.021916 -2973001.2 0 -2973001.2 7093635.3 362.90785 0.22207668 -252.06418 311.02838 52.14413 -17.823545 470 517104 0 36.957038 -2973001.2 0 -2973001.2 7093635.3 362.85774 0.085232671 -252.07186 311.09689 52.22279 -17.825088 471 517104 0 36.886694 -2973001.2 0 -2973001.2 7093635.3 362.79892 -0.070034572 -252.0688 311.17695 52.311969 -17.823415 472 517104 0 36.849839 -2973001.2 0 -2973001.2 7093635.3 362.76695 -0.14900094 -252.06843 311.22157 52.350476 -17.822184 473 517104 0 36.819109 -2973001.2 0 -2973001.2 7093635.3 362.74462 -0.20701655 -252.08027 311.25457 52.366363 -17.819397 474 517104 0 36.79628 -2973001.2 0 -2973001.2 7093635.3 362.72722 -0.25007922 -252.0883 311.27522 52.369091 -17.81261 475 517104 0 36.791477 -2973001.2 0 -2973001.2 7093635.3 362.72046 -0.26141053 -252.08462 311.27898 52.363452 -17.809139 476 517104 0 36.785788 -2973001.2 0 -2973001.2 7093635.3 362.71469 -0.27118103 -252.08614 311.28169 52.351914 -17.805321 477 517104 0 36.78258 -2973001.2 0 -2973001.2 7093635.3 362.71217 -0.27555029 -252.08888 311.28257 52.343607 -17.803435 478 517104 0 36.781084 -2973001.2 0 -2973001.2 7093635.3 362.71044 -0.27823897 -252.08895 311.28248 52.334951 -17.802432 479 517104 0 36.780651 -2973001.2 0 -2973001.2 7093635.3 362.70997 -0.27901587 -252.089 311.28199 52.329348 -17.802324 480 517104 0 36.779669 -2973001.2 0 -2973001.2 7093635.3 362.70948 -0.28011013 -252.09037 311.28162 52.322959 -17.802051 481 517104 0 36.778704 -2973001.2 0 -2973001.2 7093635.3 362.70896 -0.28117916 -252.09167 311.2813 52.3188 -17.801814 482 517104 0 36.778337 -2973001.2 0 -2973001.2 7093635.3 362.70858 -0.28181383 -252.09176 311.28077 52.31582 -17.801768 483 517104 0 36.778282 -2973001.2 0 -2973001.2 7093635.3 362.70844 -0.28200445 -252.09159 311.28068 52.31515 -17.801756 484 517104 0 36.778282 -2973001.2 0 -2973001.2 7093635.3 362.70844 -0.28200445 -252.09159 311.28068 52.31515 -17.801756 Loop time of 1130.06 on 4 procs for 484 steps with 517104 atoms 99.3% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2972952.51406027 -2973001.23854041 -2973001.23854041 Force two-norm initial, final = 14.627726 0.0042403749 Force max component initial, final = 0.83257988 5.5200935e-05 Final line search alpha, max atom move = 0.00048828125 2.6953581e-08 Iterations, force evaluations = 484 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1108.7 | 1117 | 1121.5 | 15.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.0829 | 9.5723 | 17.842 | 161.6 | 0.85 Output | 0.53129 | 0.53447 | 0.54326 | 0.7 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.948 | | | 0.26 Nlocal: 129276 ave 130312 max 128268 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 70926.2 ave 71932 max 69893 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 1.29371e+07 ave 1.30603e+07 max 1.28122e+07 min Histogram: 1 0 0 1 0 0 1 0 0 1 Total # of neighbors = 51748284 Ave neighs/atom = 100.07326 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 484 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 138.6 | 138.8 | 139.1 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 484 517104 0 36.778282 -2973001.2 0 -2973001.2 7093635.3 362.70844 -0.28200445 -252.09159 311.28068 52.31515 -17.801756 485 517104 0 16.35504 -2973001.3 0 -2973001.3 7093689.3 270.36971 -10.791057 -210.51353 313.39691 -68.876367 -28.480947 486 517104 0 -15.172625 -2973001.4 0 -2973001.4 7093772.5 90.867295 -22.736868 -113.6483 313.02536 91.130277 84.42286 487 517104 0 -35.811418 -2973001.5 0 -2973001.5 7093826.9 -79.186417 -24.247378 -4.0004606 305.62323 17.939181 37.754845 488 517104 0 -18.225467 -2973001.5 0 -2973001.5 7093780.4 -49.236041 -9.4143749 3.974015 292.25941 -30.079943 -15.303943 489 517104 0 31.528059 -2973001.5 0 -2973001.5 7093648.7 43.155345 30.720081 20.708752 239.36034 76.556018 -4.4824833 490 517104 0 94.146379 -2973001.6 0 -2973001.6 7093483 179.92514 77.139277 25.374724 135.82807 21.414958 -41.812197 491 517104 0 39.996601 -2973001.6 0 -2973001.6 7093626.1 109.26707 27.17472 -16.451986 128.40544 -24.710531 0.15191255 492 517104 0 -1.6224465 -2973001.6 0 -2973001.6 7093736 45.024426 -9.1860377 -40.705728 123.48365 34.362054 30.421712 493 517104 0 -71.058628 -2973001.6 0 -2973001.6 7093919.4 -74.005268 -67.244958 -71.925657 111.38672 21.746597 6.6303055 494 517104 0 -43.896467 -2973001.6 0 -2973001.6 7093847.6 -48.793165 -40.051539 -42.844696 106.44615 -24.100569 -13.635652 495 517104 0 14.433614 -2973001.6 0 -2973001.6 7093693.4 9.8423633 17.131775 16.326703 95.36013 -4.6526793 1.2667025 496 517104 0 -8.2576835 -2973001.6 0 -2973001.6 7093753.3 -6.7181251 -7.6127284 -10.442197 83.064085 26.202937 5.1303213 497 517104 0 -39.806149 -2973001.6 0 -2973001.6 7093836.6 -27.202846 -42.721788 -49.493811 58.786051 -1.0675395 -16.528818 498 517104 0 -12.592811 -2973001.6 0 -2973001.6 7093764.6 3.0153054 -16.391053 -24.402684 35.841622 -4.6226403 17.820717 499 517104 0 8.8073682 -2973001.6 0 -2973001.6 7093708 20.63782 6.175123 -0.39083866 25.487151 3.0658566 1.5845598 500 517104 0 4.3126712 -2973001.6 0 -2973001.6 7093719.9 12.198296 2.815449 -2.0757315 23.475821 -7.2432743 -6.0075048 501 517104 0 -15.435924 -2973001.6 0 -2973001.6 7093772 -23.937346 -12.385033 -9.9853938 15.450534 -0.18321913 -4.626754 502 517104 0 -7.6312326 -2973001.6 0 -2973001.6 7093751.4 -18.608752 -4.2655549 -0.019391364 10.359991 5.8361479 7.017278 503 517104 0 -1.5578057 -2973001.6 0 -2973001.6 7093735.3 -12.000929 1.4148276 5.9126843 7.5128296 -1.0487954 4.7010511 504 517104 0 -0.21211603 -2973001.6 0 -2973001.6 7093731.7 -6.9770995 1.610549 4.7302024 6.3616899 0.53680094 -3.0728628 505 517104 0 1.8312457 -2973001.6 0 -2973001.6 7093726.3 5.3322702 0.57663569 -0.41516886 2.9140996 1.0222393 -0.060664425 506 517104 0 1.386767 -2973001.6 0 -2973001.6 7093727.5 5.0385052 0.14134468 -1.019549 2.7279072 -0.30237582 -0.20808146 507 517104 0 -0.58796276 -2973001.6 0 -2973001.6 7093732.7 1.3069151 -1.0947546 -1.9760488 2.6890628 0.62011874 0.71117933 508 517104 0 -0.86859948 -2973001.6 0 -2973001.6 7093733.5 -0.11699907 -0.9423808 -1.5464186 2.63737 -1.2246836 -0.63804475 509 517104 0 -0.86859948 -2973001.6 0 -2973001.6 7093733.5 -0.11699907 -0.9423808 -1.5464186 2.63737 -1.2246836 -0.63804475 Loop time of 80.7479 on 4 procs for 25 steps with 517104 atoms 99.0% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2973001.23854045 -2973001.61134699 -2973001.61134699 Force two-norm initial, final = 2465.8477 30.758683 Force max component initial, final = 1605.8914 27.041847 Final line search alpha, max atom move = 1.5216448e-11 4.1148084e-10 Iterations, force evaluations = 25 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.076 | 77.77 | 78.193 | 5.3 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51813 | 0.94323 | 1.6391 | 47.9 | 1.17 Output | 0.024849 | 0.024981 | 0.025319 | 0.1 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.01 | | | 2.49 Nlocal: 129276 ave 130004 max 128604 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 70932.5 ave 71636 max 70169 min Histogram: 1 1 0 0 0 0 0 0 0 2 Neighs: 1.2935e+07 ave 1.3014e+07 max 1.28454e+07 min Histogram: 1 0 0 1 0 0 0 0 1 1 Total # of neighbors = 51740192 Ave neighs/atom = 100.05761 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:20:14